N-(4-iodo-2-methylphenyl)-3-oxobutanamide

C11H12INO2 — CID 61250967

IUPACN-(4-iodo-2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C11H12INO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyPJMUBIMTKADBDR-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.52
Rot. Bonds3

About N-(4-iodo-2-methylphenyl)-3-oxobutanamide

N-(4-iodo-2-methylphenyl)-3-oxobutanamide (PubChem CID 61250967) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-3-oxobutanamide
PubChem CID61250967
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC NameN-(4-iodo-2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C11H12INO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyPJMUBIMTKADBDR-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
4-amino-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 81075652
N-(4-iodo-2-methylphenyl)-2-(trifluoromethylsulfanyl)acetamide
CID 55667551
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-3-oxobutanamide (CID 61250967) is N-(4-iodo-2-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-3-oxobutanamide?
The InChIKey is PJMUBIMTKADBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(4-iodo-2-methylphenyl)-3-oxobutanamide?
N-(4-iodo-2-methylphenyl)-3-oxobutanamide has a molecular weight of 317.13 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 61250967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).